Vibrational Frequencies calculated at CBS-Q
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3407 |
3407 |
1.41 |
|
|
|
2 |
A' |
3315 |
3315 |
8.36 |
|
|
|
3 |
A' |
2558 |
2558 |
178.97 |
|
|
|
4 |
A' |
1601 |
1601 |
0.51 |
|
|
|
5 |
A' |
1137 |
1137 |
44.45 |
|
|
|
6 |
A' |
1093 |
1093 |
1.48 |
|
|
|
7 |
A' |
809 |
809 |
1.41 |
|
|
|
8 |
A" |
1029 |
1029 |
57.18 |
|
|
|
9 |
A" |
948 |
948 |
26.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7947.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7947.4 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.